3-[(2,5-dibromo-4-methylphenyl)sulfonylamino]pentanethioamide

C12H16Br2N2O2S2 — CID 81327479

IUPAC3-[(2,5-dibromo-4-methylphenyl)sulfonylamino]pentanethioamide
SMILESCCC(CC(N)=S)NS(=O)(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C12H16Br2N2O2S2/c1-3-8(5-12(15)19)16-20(17,18)11-6-9(13)7(2)4-10(11)14/h4,6,8,16H,3,5H2,1-2H3,(H2,15,19)
InChIKeySXNLZYRMOBDNTJ-UHFFFAOYSA-N
MW444.21 g/mol
LogP3.25
Rot. Bonds6

About 3-[(2,5-dibromo-4-methylphenyl)sulfonylamino]pentanethioamide

3-[(2,5-dibromo-4-methylphenyl)sulfonylamino]pentanethioamide (PubChem CID 81327479) has the molecular formula C12H16Br2N2O2S2 and a molecular weight of 444.21 g/mol. Its IUPAC name is 3-[(2,5-dibromo-4-methylphenyl)sulfonylamino]pentanethioamide.

Molecular Properties

Compound Name3-[(2,5-dibromo-4-methylphenyl)sulfonylamino]pentanethioamide
PubChem CID81327479
Molecular FormulaC12H16Br2N2O2S2
Molecular Weight444.21 g/mol
Exact Mass441.90
IUPAC Name3-[(2,5-dibromo-4-methylphenyl)sulfonylamino]pentanethioamide
SMILESCCC(CC(N)=S)NS(=O)(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C12H16Br2N2O2S2/c1-3-8(5-12(15)19)16-20(17,18)11-6-9(13)7(2)4-10(11)14/h4,6,8,16H,3,5H2,1-2H3,(H2,15,19)
InChIKeySXNLZYRMOBDNTJ-UHFFFAOYSA-N
XLogP3.25
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.21
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 104981937
3-[(5-bromo-3-pyridinyl)sulfonylamino]pentanethioamide
CID 55101589
(2R)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]butanoic acid
CID 81327907
3-[(3-bromophenyl)sulfonylamino]pentanethioamide
CID 55101638
methyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate
CID 81327925
2,5-dibromo-N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide
CID 106185015
5-bromo-N-[(2R)-1-hydroxybutan-2-yl]-2-methoxy-4-methylbenzenesulfonamide
CID 42034401
5-bromo-N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-4-methylbenzenesulfonamide
CID 42034400
2,5-dibromo-N-(4-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 113318357
2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-N-ethylpropanamide
CID 80708583
3-[(5-methylthiophen-2-yl)sulfonylamino]pentanethioamide
CID 55101734
3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanethioamide
CID 62652720

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dibromo-4-methylphenyl)sulfonylamino]pentanethioamide?
The IUPAC name of 3-[(2,5-dibromo-4-methylphenyl)sulfonylamino]pentanethioamide (CID 81327479) is 3-[(2,5-dibromo-4-methylphenyl)sulfonylamino]pentanethioamide.
What is the SMILES notation for 3-[(2,5-dibromo-4-methylphenyl)sulfonylamino]pentanethioamide?
The canonical SMILES for 3-[(2,5-dibromo-4-methylphenyl)sulfonylamino]pentanethioamide is CCC(CC(N)=S)NS(=O)(=O)c1cc(Br)c(C)cc1Br.
What is the InChIKey of 3-[(2,5-dibromo-4-methylphenyl)sulfonylamino]pentanethioamide?
The InChIKey is SXNLZYRMOBDNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2O2S2/c1-3-8(5-12(15)19)16-20(17,18)11-6-9(13)7(2)4-10(11)14/h4,6,8,16H,3,5H2,1-2H3,(H2,15,19).
What are the key properties of 3-[(2,5-dibromo-4-methylphenyl)sulfonylamino]pentanethioamide?
3-[(2,5-dibromo-4-methylphenyl)sulfonylamino]pentanethioamide has a molecular weight of 444.21 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dibromo-4-methylphenyl)sulfonylamino]pentanethioamide is sourced from PubChem (CID 81327479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).